(1-{1-[(dimethyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}piperidin-3-yl)methanol

• ChemBase编号: 504870
• 分子式: C17H29N3OS
• 平均质量: 323.49666
• 单一同位素质量: 323.20313356
• SMILES: c1(sc(nc1C)C)CN1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)Cc1sc(nc1C)C
• InChI: InChI=1S/C17H29N3OS/c1-13-17(22-14(2)18-13)11-19-8-5-16(6-9-19)20-7-3-4-15(10-20)12-21/h15-16,21H,3-12H2,1-2H3
• InChIKey: BXYNHSMUIXHUSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[(dimethyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{1-[(dimethyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}piperidin-3-yl)methanol
• 别名: {1'-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1,4'-bipiperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.431451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.049727
• LogD (pH = 7.4): -1.9345461
• Log P: 0.8073329
• 摩尔折射率: 92.52 cm^3
• 极化性: 35.9317 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.06
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4